[2-[(Z)-icos-11-enoyl]oxy-3-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate

C64H110O6 — CID 138199390

About [2-[(Z)-icos-11-enoyl]oxy-3-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate

[2-[(Z)-icos-11-enoyl]oxy-3-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate (PubChem CID 138199390) has the molecular formula C64H110O6 and a molecular weight of 975.58 g/mol. Its IUPAC name is [2-[(Z)-icos-11-enoyl]oxy-3-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate.

Molecular Properties

• Compound Name: [2-[(Z)-icos-11-enoyl]oxy-3-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
• PubChem CID: 138199390
• Molecular Formula: C64H110O6
• Molecular Weight: 975.58 g/mol
• Exact Mass: 974.83
• IUPAC Name: [2-[(Z)-icos-11-enoyl]oxy-3-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC(=O)CCCCC/C=C\C=C/CCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C64H110O6/c1-4-7-10-13-16-19-22-25-28-31-32-34-36-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-37-33-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25-26,28-30,32,34-35,38,41,61H,4-6,8-9,11-15,17-18,20-24,27,31,33,36-37,39-40,42-60H2,1-3H3/b10-7-,19-16-,28-25-,29-26-,34-32-,35-30-,41-38-
• InChIKey: KZLNHGPPEVQUAM-CEXJHYFVSA-N
• XLogP: 19.93
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 53
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.58
LogP ≤ 5	19.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-icos-11-enoyl]oxy-3-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The IUPAC name of [2-[(Z)-icos-11-enoyl]oxy-3-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate (CID 138199390) is [2-[(Z)-icos-11-enoyl]oxy-3-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate.

What is the SMILES notation for [2-[(Z)-icos-11-enoyl]oxy-3-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The canonical SMILES for [2-[(Z)-icos-11-enoyl]oxy-3-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC(=O)CCCCC/C=C\C=C/CCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [2-[(Z)-icos-11-enoyl]oxy-3-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The InChIKey is KZLNHGPPEVQUAM-CEXJHYFVSA-N. The full InChI is InChI=1S/C64H110O6/c1-4-7-10-13-16-19-22-25-28-31-32-34-36-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-37-33-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25-26,28-30,32,34-35,38,41,61H,4-6,8-9,11-15,17-18,20-24,27,31,33,36-37,39-40,42-60H2,1-3H3/b10-7-,19-16-,28-25-,29-26-,34-32-,35-30-,41-38-.

What are the key properties of [2-[(Z)-icos-11-enoyl]oxy-3-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

[2-[(Z)-icos-11-enoyl]oxy-3-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate has a molecular weight of 975.58 g/mol, XLogP of 19.93, 53 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-icos-11-enoyl]oxy-3-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate is sourced from PubChem (CID 138199390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).